| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 20 | Yes |
Popular Name: 3-pyridylBLAHone 3-pyridylBLAHone
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.88 | 4.45 | -12 | 2 | 4 | 0 | 58 | 263.3 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 1.88 | 4.73 | -50.12 | 3 | 4 | 1 | 59 | 264.308 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1-1-E | Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7 | 0.57 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 7 | 0.57 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 7 | 0.57 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
